ITCMDBv1
IngredientID 17146

Sitostanol

C29H52O

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Herb: 10Ingredient: 1Target: 2Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17146
Core Entity Id
22228
Source Entity Count
1
Preferred Name
Sitostanol
Name En
Pubchem Id
15559396
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H]) C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@]1([H])O[H]
Molecular Formula
C29H52O
Molecular Weight
416.7340
Inchikey
LGJMUZUPVCAVPU-HRJGVYIJSA-N
Inchi
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id
Ob Score
25.3221
Mol Logp
8.1047
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
6
Drug Likeness
0.4630
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Fucostanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Stigmastanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydro-gamma-sitosteryl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydro-gamma-sitosteryl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydro-gamma-sitosteryl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydro-gamma-sitosteryl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fucostanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sitostanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sitostanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stigmastanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Stigmastanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stigmastanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Stigmastanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stigmastanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
怒潮;鹿草;栝楼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU CAO;GUA LOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MI PI KANC
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redflowered Swisscentaury*;Mongolian Snakegourd
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
24alpha-Ethylcholestanol
Role
alias
Source
HERB_v2
Preferred
No
Name
24alpha-Ethylcholestanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
83-45-4
Role
alias
Source
HERB_v2
Preferred
No
Name
83-45-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015838969
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-23654
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK0I4301
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dihydro-beta-sitosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-beta-sitosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrositosterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrositosterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrositosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrositosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Fucostanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Fucostanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
KB-80741
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL133727
Role
alias
Source
SymMap_v2
Preferred
No
Name
STIGMASTANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
STIGMASTANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spinastanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Spinastanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
TR-031864
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-Sitosterol, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Sitosterol, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
sitostanol
Role
alias
Source
HERB_v2
Preferred
No
Name
sitostanol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

FucostanolStigmastanolDihydro-gamma-sitosteryl ferulate怒潮;鹿草;栝楼LU CAO;GUA LOUMI PI KANCRedflowered Swisscentaury*;Mongolian Snakegourd24alpha-Ethylcholestanol83-45-4AKOS015838969ANW-23654CTK0I4301Dihydro-beta-sitosterolDihydrositosterinDihydrositosterolKB-80741SCHEMBL133727SpinastanolTR-031864beta-Sitosterol, dihydro-

Cross References

Trusted external identifiers retained for this final record.

Cas
19466-47-8
Herb
HBIN023891HBIN024019HBIN044156HBIN044914
Npass
NPC148174NPC36409NPC87571
Tcmid
2034125920327135714
Tcmsp
MOL009619
Sym Map
SMIT10722SMIT17795
Tcm Id
14674
Pub Chem
15559396162199652084939824157252836425403217964322136708627674391746710
Tcmbank
TCMBANKIN015334TCMBANKIN054240
Etcm Ingredient
Dihydro-gamma-sitosteryl ferulateStigmastanol
Itcmdb Generated
ITX-INGREDIENT-0222B24172D1ITX-INGREDIENT-1A6DFBF8F629ITX-INGREDIENT-6041839499AFITX-INGREDIENT-806A28EC5DCCITX-INGREDIENT-EFB360B632E3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
416.7340000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H]) C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@]1([H])O[H]
Mol Log P
8.10470000000001
Version
v1,v2
In Ch Ikey
LGJMUZUPVCAVPU-HRJGVYIJSA-N
Ob Score
25.32211635
Suppress
0
Tcm Name
怒潮;鹿草;栝楼
Tcm Name2
LU CAO;GUA LOUMI PI KANC
Mol2 Path
/TCM_database/2003_3d_all/7927.mol2
Reference
2, 6986
Num Hdonors
1
Tcm Name En
Redflowered Swisscentaury*;Mongolian Snakegourd
Drug Likeness
0.463
Num Hacceptors
1
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Molecule Weight
416.81
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
Herb Alias Names
STIGMASTANOLsitostanol83-45-4FucostanolSpinastanolDihydrositosterinDihydro-beta-sitosterolDihydrositosterol24alpha-Ethylcholestanolbeta-Sitosterol, dihydro-
Molecular Weight
416.400592.450
Molecular Formula
C29H52OC39H60O4
Molecular Formula
C29H52O
Molecular Formula
C29H52OC39H60O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.2520.564
Quantitative Estimate Of Drug Likeness（Qed）
0.2170.463